| CAS Number | 663598-85-4 |
| Catalog Number | AG01FFM7(AGN-PC-0OFPTM) |
| Chemical Name | 2,5-dioxopyrrolidin-1-yl 4-((5-nitropyridin-2-yl)disulfanyl)butanoate |
| IUPAC Name | (2,5-dioxopyrrolidin-1-yl) 4-[(5-nitropyridin-2-yl)disulfanyl]butanoate |
| InChI | InChI=1S/C13H13N3O6S2/c17-11-5-6-12(18)15(11)22-13(19)2-1-7-23-24-10-4-3-9(8-14-10)16(20)21/h3-4,8H,1-2,5-7H2 |
| InChI Key | WAXTZXRJMOUNSA-UHFFFAOYSA-N |
| MDL Number | MFCD20228177 |
| Molecular Formula | C13H13N3O6S2 |
| Molecular Weight | 371.3888 |
| SMILES | C(ON1C(=O)CCC1=O)(=O)CCCSSC1=NC=C([N+]([O-])=O)C=C1 |
| Synonyms | 2,5-dioxopyrrolidin-1-yl 4-((5-nitropyridin-2-yl)disulfanyl)butanoate,
663598-85-4,
SCHEMBL1137396,
AKOS027257165,
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| Complexity | 496 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 371.025g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 371.382g/mol |
| Monoisotopic Mass | 371.025g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 173A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
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Certificate of Analysis
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